EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U758QFK8T4
EPA CompTox	DTXSID30189877

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U758QFK8T4

EPA CompTox

DTXSID30189877


InChI Key	HURZPRHLIMBWPK-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCNCCC#N
InChI	InChI=1S/C19H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20/h21H,2-16,18-19H2,1H3

InChI Key

HURZPRHLIMBWPK-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCNCCC#N

InChI

InChI=1S/C19H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20/h21H,2-16,18-19H2,1H3

Property Name	Value
Molecular Formula	C19H38N2
Molecular Weight	294.3
AlogP	5.97
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	35.82
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H38N2

Molecular Weight

294.3

AlogP

5.97

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

35.82

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	36341-65-8
NORMAN SUSDAT
FDA SRS	U758QFK8T4
PubChem	118953
ChemSpider	89530.0

Resources

Reference

CAS NUMBER

36341-65-8

NORMAN SUSDAT

FDA SRS

U758QFK8T4

PubChem

118953

ChemSpider

89530.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-(HEXADECYLAMINO)PROPIONONITRILE

Structure

Physicochemical Descriptors

Cross References